PubChemLite - Schembl14034151 (C30H32FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CN2CC3(CCCC3)N4C5=C(C(=C4C2=O)O)C(=O)N(CC5)CC6=CC=C(C=C6)F)OC

InChI

InChI=1S/C30H32FN3O5/c1-38-22-10-7-20(24(15-22)39-2)17-33-18-30(12-3-4-13-30)34-23-11-14-32(16-19-5-8-21(31)9-6-19)28(36)25(23)27(35)26(34)29(33)37/h5-10,15,35H,3-4,11-14,16-18H2,1-2H3

InChIKey

GZFNETKOTQMMBS-UHFFFAOYSA-N

Compound name

11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopentane]-6,10-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.23988	231.5
[M+Na]+	556.22182	238.1
[M-H]-	532.22532	238.6
[M+NH4]+	551.26642	239.5
[M+K]+	572.19576	230.9
[M+H-H2O]+	516.22986	219.1
[M+HCOO]-	578.23080	239.2
[M+CH3COO]-	592.24645	236.8
[M+Na-2H]-	554.20727	223.9
[M]+	533.23205	230.1
[M]-	533.23315	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.23988

231.5

[M+Na]+

556.22182

238.1

[M-H]-

532.22532

238.6

[M+NH4]+

551.26642

239.5

[M+K]+

572.19576

230.9

[M+H-H2O]+

516.22986

219.1

[M+HCOO]-

578.23080

239.2

[M+CH3COO]-

592.24645

236.8

[M+Na-2H]-

554.20727

223.9

[M]+

533.23205

230.1

[M]-

533.23315

230.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl14034151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe